General Information of the Compound
| Compound ID |
CP0534516
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| Compound Name |
CHEMBL4453416
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| Formula |
C22H27N5O2S
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| Molecular Weight |
425.558
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| Canonical SMILES |
CC1(C)C[C@@]2(CO1)CC[C@@H](CC2)c1nc(COc2ccc(cc2)-n2cnnn2)cs1
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| InChI |
InChI=1S/C22H27N5O2S/c1-21(2)13-22(14-29-21)9-7-16(8-10-22)20-24-17(12-30-20)11-28-19-5-3-18(4-6-19)27-15-23-25-26-27/h3-6,12,15-16H,7-11,13-14H2,1-2H3/t16-,22+
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| InChIKey |
PIZOKADQSHGMEZ-MIRVZWSXSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound